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"results": [
{
"id": "mp-777041",
"created_at": "2022-09-04T14:48:31.077344Z",
"structure_string": "Li8 Mn6 Co6 Sn4 O32\n1.0\n2.906946 5.102386 0.032152\n-8.785190 5.140057 0.040311\n-0.008878 0.063584 9.689407\nLi Mn Co Sn O\n8 6 6 4 32\ndirect\n0.506505 0.170892 0.899135 Li\n0.007754 0.670636 0.897753 Li\n0.001785 0.998930 0.994128 Li\n0.502037 0.496548 0.994885 Li\n0.000415 0.996520 0.492544 Li\n0.499145 0.495794 0.493019 Li\n0.499143 0.833443 0.394268 Li\n0.999789 0.332120 0.392215 Li\n0.246310 0.582507 0.215680 Mn\n0.744646 0.915628 0.715250 Mn\n0.246019 0.414827 0.716715 Mn\n0.743149 0.087679 0.213957 Mn\n0.503226 0.668281 0.714707 Mn\n0.001331 0.168309 0.714087 Mn\n0.496110 0.328623 0.214939 Co\n0.000067 0.832101 0.214562 Co\n0.253874 0.087518 0.214402 Co\n0.752963 0.582643 0.214009 Co\n0.254451 0.914790 0.714170 Co\n0.755281 0.414079 0.715359 Co\n0.491788 0.164724 0.489186 Sn\n0.998191 0.662386 0.492218 Sn\n0.496463 0.836994 0.991975 Sn\n0.000408 0.335292 0.993236 Sn\n0.500106 0.338571 0.605717 O\n0.000681 0.838780 0.604977 O\n0.274069 0.241022 0.330241 O\n0.778558 0.741546 0.337881 O\n0.499717 0.167881 0.112250 O\n0.014334 0.662981 0.107537 O\n0.997241 0.008154 0.307091 O\n0.491327 0.494441 0.307154 O\n0.996416 0.999136 0.806377 O\n0.497867 0.498951 0.807458 O\n0.233345 0.075749 0.598077 O\n0.735288 0.574443 0.598558 O\n0.720800 0.242155 0.331999 O\n0.233998 0.732767 0.338817 O\n0.497551 0.017593 0.328566 O\n0.010338 0.514383 0.335061 O\n0.237304 0.924392 0.104952 O\n0.736558 0.419585 0.104274 O\n0.746320 0.068847 0.593257 O\n0.249200 0.568180 0.598246 O\n0.495056 0.986645 0.827534 O\n0.995848 0.485265 0.829701 O\n0.276554 0.763935 0.836371 O\n0.777750 0.262233 0.837651 O\n0.504660 0.833480 0.612236 O\n0.005128 0.333556 0.612719 O\n0.752221 0.928343 0.101794 O\n0.261616 0.422102 0.104154 O\n0.743431 0.772996 0.845356 O\n0.244224 0.271718 0.845598 O\n0.492821 0.660442 0.100218 O\n0.999122 0.158764 0.101455 O\n",
"nsites": 56,
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"elements": [
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"Mn",
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"Sn",
"O"
],
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"density": 4.94813739639707,
"density_atomic": 0.09670446523002438,
"volume": 579.083911655957,
"volume_molar": 6.227365764006389,
"formula_full": "Li8 Mn6 Co6 Sn4 O32",
"formula_reduced": "Li4Mn3Co3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -393.88655215,
"energy_per_atom": -7.03368843125,
"energy_above_hull": null,
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"energy_uncorrected": -352.06655215,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 20.0000108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:58.058000Z",
"spacegroup": 1
},
{
"id": "mp-757129",
"created_at": "2022-09-04T14:48:31.154138Z",
"structure_string": "Li4 Fe2 C4 O12\n1.0\n0.000000 5.446146 8.260205\n2.701006 0.000000 8.260205\n2.701006 5.446146 0.000000\nLi Fe C O\n4 2 4 12\ndirect\n0.792753 0.565553 0.122877 Li\n0.127123 0.731183 0.457247 Li\n0.684447 0.457247 0.731183 Li\n0.518817 0.122877 0.565553 Li\n0.328193 0.171807 0.171807 Fe\n0.078193 0.921807 0.921807 Fe\n0.311933 0.981934 0.620883 C\n0.629117 0.164750 0.938067 C\n0.268066 0.938067 0.164750 C\n0.085250 0.620883 0.981934 C\n0.459831 0.728425 0.536918 O\n0.055356 0.190095 0.864935 O\n0.427017 0.014702 0.454375 O\n0.795625 0.146095 0.822983 O\n0.385065 0.360386 0.194644 O\n0.713082 0.975175 0.790169 O\n0.521575 0.790169 0.975175 O\n0.059905 0.194644 0.360386 O\n0.235298 0.822983 0.146095 O\n0.103905 0.454375 0.014702 O\n0.889614 0.864935 0.190095 O\n0.274825 0.536918 0.728425 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O",
"density": 2.593064538079948,
"density_atomic": 0.0905288556989501,
"volume": 243.01643746785086,
"volume_molar": 6.652178151932436,
"formula_full": "Li4 Fe2 C4 O12",
"formula_reduced": "Li2Fe(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -164.33523125,
"energy_per_atom": -7.469783238636364,
"energy_above_hull": null,
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"energy_uncorrected": -151.57923125,
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"updated_at": "2021-11-28T01:39:58.041000Z",
"spacegroup": 43
},
{
"id": "mp-1045822",
"created_at": "2022-09-04T14:48:14.800707Z",
"structure_string": "Ti10 Zn2 O14\n1.0\n1.485417 -4.921883 0.000000\n1.485417 4.921883 0.000000\n0.000000 0.000000 17.885867\nTi Zn O\n10 2 14\ndirect\n0.708832 0.291168 0.570899 Ti\n0.537781 0.462219 0.149225 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.462219 0.537781 0.850775 Ti\n0.291168 0.708832 0.429101 Ti\n0.291168 0.708832 0.070899 Ti\n0.708832 0.291168 0.929101 Ti\n0.462219 0.537781 0.649225 Ti\n0.537781 0.462219 0.350775 Ti\n0.209561 0.790439 0.750000 Zn\n0.790439 0.209561 0.250000 Zn\n0.357182 0.642818 0.955853 O\n0.642818 0.357182 0.044147 O\n0.642818 0.357182 0.455853 O\n0.357182 0.642818 0.544147 O\n0.818012 0.181988 0.827432 O\n0.181988 0.818012 0.172568 O\n0.181988 0.818012 0.327432 O\n0.818012 0.181988 0.672568 O\n0.089917 0.910083 0.885845 O\n0.910083 0.089917 0.114155 O\n0.910083 0.089917 0.385845 O\n0.089917 0.910083 0.614155 O\n0.554710 0.445290 0.750000 O\n0.445290 0.554710 0.250000 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 5.292055666051848,
"density_atomic": 0.0994154035305799,
"volume": 261.52888864955895,
"volume_molar": 6.057553000976964,
"formula_full": "Ti10 Zn2 O14",
"formula_reduced": "Ti5ZnO7",
"formula_anonymous": "AB5C7",
"energy": -221.8869962,
"energy_per_atom": -8.534115238461538,
"energy_above_hull": null,
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"energy_uncorrected": -212.26899620000003,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:58.038000Z",
"spacegroup": 63
},
{
"id": "mp-1521713",
"created_at": "2022-09-04T14:48:30.882504Z",
"structure_string": "Na1 La1 Tb1 Co1 O6\n1.0\n-0.000000 -4.014211 -4.014211\n4.014211 -0.000000 -4.014211\n4.014211 -4.014211 0.000000\nNa La Tb Co O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Tb\n0.000000 -0.000000 -0.000000 Co\n0.771197 0.228803 0.228803 O\n0.228803 0.771197 0.771197 O\n0.771197 0.228803 0.771197 O\n0.228803 0.771197 0.228803 O\n0.771197 0.771197 0.228803 O\n0.228803 0.228803 0.771197 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"La",
"Tb",
"Co",
"O"
],
"chemical_system": "Co-La-Na-O-Tb",
"density": 6.1065719280735244,
"density_atomic": 0.07729820594875143,
"volume": 129.3691086003986,
"volume_molar": 7.790789819873269,
"formula_full": "Na1 La1 Tb1 Co1 O6",
"formula_reduced": "NaLaTbCoO6",
"formula_anonymous": "ABCDE6",
"energy": -71.57633227000001,
"energy_per_atom": -7.157633227000001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:58.012000Z",
"spacegroup": 216
},
{
"id": "mp-1344586",
"created_at": "2022-09-04T14:48:19.159031Z",
"structure_string": "Ca4 Ga4 Si2 H4 O16\n1.0\n7.795311 0.000000 0.000000\n-2.611299 7.374399 0.000000\n-2.567416 -3.700479 6.419472\nCa Ga Si H O\n4 4 2 4 16\ndirect\n0.012246 0.727170 0.988962 Ca\n0.269289 0.283404 0.719006 Ca\n0.708791 0.982358 0.015271 Ca\n0.006006 0.002807 0.275007 Ca\n0.501362 0.741691 0.738724 Ga\n0.500840 0.261371 0.257850 Ga\n0.750588 0.488600 0.758178 Ga\n0.750241 0.243612 0.509805 Ga\n0.247813 0.757785 0.486249 Si\n0.247005 0.512731 0.241079 Si\n0.674675 0.626115 0.352984 H\n0.378101 0.042684 0.958029 H\n0.956580 0.332685 0.008382 H\n0.963826 0.998274 0.660497 H\n0.988567 0.222605 0.008295 O\n0.281143 0.584970 0.413551 O\n0.269176 0.302399 0.283908 O\n0.269977 0.713587 0.696124 O\n0.426414 0.714070 0.007253 O\n0.427462 0.992140 0.286187 O\n0.236185 0.011912 0.987908 O\n0.743039 0.454029 0.006050 O\n0.776864 0.763587 0.230750 O\n0.542486 0.529841 0.723446 O\n0.544065 0.283333 0.466881 O\n0.724207 0.248938 0.749776 O\n0.741436 0.994605 0.543603 O\n0.014124 0.727118 0.539702 O\n0.013699 0.460885 0.271576 O\n0.991891 0.994692 0.773067 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ca",
"Ga",
"Si",
"H",
"O"
],
"chemical_system": "Ca-Ga-H-O-Si",
"density": 3.3991087382465466,
"density_atomic": 0.08129463163724628,
"volume": 369.02805752126784,
"volume_molar": 7.407796355941506,
"formula_full": "Ca4 Ga4 Si2 H4 O16",
"formula_reduced": "Ca2Ga2Si(HO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -110.54130625,
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"updated_at": "2021-11-28T01:39:57.943000Z",
"spacegroup": 1
},
{
"id": "mp-767054",
"created_at": "2022-09-04T14:48:31.568496Z",
"structure_string": "Li8 Ti8 Mn8 Ni2 O36\n1.0\n2.936936 0.000000 0.000000\n0.000000 9.126085 0.000000\n0.000000 0.000000 25.301684\nLi Ti Mn Ni O\n8 8 8 2 36\ndirect\n0.500000 0.702758 0.000775 Li\n0.500000 0.706768 0.197444 Li\n0.500000 0.793232 0.697444 Li\n0.500000 0.797242 0.500775 Li\n0.500000 0.202758 0.499225 Li\n0.500000 0.206768 0.302556 Li\n0.500000 0.293232 0.802556 Li\n0.500000 0.297242 0.999225 Li\n0.500000 0.509474 0.104278 Ti\n0.000000 0.641543 0.804842 Ti\n0.000000 0.858457 0.304842 Ti\n0.500000 0.990526 0.604278 Ti\n0.500000 0.009474 0.395722 Ti\n0.000000 0.141543 0.695158 Ti\n0.000000 0.358457 0.195158 Ti\n0.500000 0.490526 0.895722 Ti\n0.500000 0.519872 0.315647 Mn\n0.000000 0.637555 0.586141 Mn\n0.000000 0.862445 0.086141 Mn\n0.500000 0.980128 0.815647 Mn\n0.500000 0.019872 0.184353 Mn\n0.000000 0.137555 0.913859 Mn\n0.000000 0.362445 0.413859 Mn\n0.500000 0.480128 0.684353 Mn\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.498303 0.417009 O\n0.500000 0.501697 0.582991 O\n0.000000 0.532384 0.940120 O\n0.000000 0.555996 0.162841 O\n0.000000 0.611813 0.663031 O\n0.500000 0.611328 0.756678 O\n0.000000 0.657302 0.511732 O\n0.000000 0.643998 0.291148 O\n0.500000 0.674698 0.857282 O\n0.500000 0.720339 0.089778 O\n0.500000 0.779661 0.589778 O\n0.500000 0.825302 0.357282 O\n0.000000 0.856002 0.791148 O\n0.000000 0.842698 0.011732 O\n0.500000 0.888672 0.256678 O\n0.000000 0.888187 0.163031 O\n0.000000 0.944004 0.662841 O\n0.000000 0.967616 0.440120 O\n0.500000 0.998303 0.082991 O\n0.500000 0.001697 0.917009 O\n0.000000 0.032384 0.559880 O\n0.000000 0.055996 0.337159 O\n0.000000 0.111813 0.836969 O\n0.500000 0.111328 0.743322 O\n0.000000 0.157302 0.988268 O\n0.000000 0.143998 0.208852 O\n0.500000 0.174698 0.642718 O\n0.500000 0.220339 0.410222 O\n0.500000 0.279661 0.910222 O\n0.500000 0.325302 0.142718 O\n0.000000 0.356002 0.708852 O\n0.000000 0.342698 0.488268 O\n0.500000 0.388672 0.243322 O\n0.000000 0.388187 0.336969 O\n0.000000 0.444004 0.837159 O\n0.000000 0.467616 0.059880 O\n",
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],
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"density": 3.847592451100552,
"density_atomic": 0.09142464231529504,
"volume": 678.1541434549054,
"volume_molar": 6.5869995304236655,
"formula_full": "Li8 Ti8 Mn8 Ni2 O36",
"formula_reduced": "Li4Ti4Mn4NiO18",
"formula_anonymous": "AB4C4D4E18",
"energy": -499.42620294,
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"updated_at": "2021-11-28T01:39:57.936000Z",
"spacegroup": 55
},
{
"id": "mp-756013",
"created_at": "2022-09-04T14:48:29.070505Z",
"structure_string": "Pr2 Si2 O8\n1.0\n-3.643972 3.643972 3.229248\n3.643972 -3.643972 3.229248\n3.643972 3.643972 -3.229248\nPr Si O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.485474 0.660495 0.824980 O\n0.339505 0.164485 0.824980 O\n0.339505 0.514526 0.175020 O\n0.835515 0.660495 0.175020 O\n0.414485 0.089505 0.324980 O\n0.910495 0.585515 0.675020 O\n0.910495 0.235474 0.324980 O\n0.764526 0.089505 0.675020 O\n",
"nsites": 12,
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"elements": [
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"Si",
"O"
],
"chemical_system": "O-Pr-Si",
"density": 4.511347897173616,
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"volume": 171.51869079918345,
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"formula_full": "Pr2 Si2 O8",
"formula_reduced": "PrSiO4",
"formula_anonymous": "ABC4",
"energy": -98.39035212,
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"updated_at": "2021-11-28T01:39:57.926000Z",
"spacegroup": 141
},
{
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{
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{
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"structure_string": "Ni10 Se8 Br4 O24\n1.0\n0.053322 -0.039030 7.823186\n6.546214 7.215584 -3.124151\n-5.950133 7.126584 1.183555\nNi Se Br O\n10 8 4 24\ndirect\n0.249997 0.250000 0.750002 Ni\n0.417423 0.839632 0.469448 Ni\n0.082579 0.660369 0.030551 Ni\n0.998387 0.349141 0.525746 Ni\n0.501613 0.150860 0.974254 Ni\n0.750001 0.750002 0.249999 Ni\n0.917411 0.339658 0.969373 Ni\n0.582589 0.160341 0.530627 Ni\n0.498404 0.849088 0.025709 Ni\n0.001597 0.650913 0.474291 Ni\n0.262841 0.573948 0.732451 Se\n0.762840 0.073952 0.232452 Se\n0.737160 0.426048 0.267548 Se\n0.237159 0.926052 0.767549 Se\n0.335659 0.565712 0.271938 Se\n0.835660 0.065732 0.771937 Se\n0.664340 0.434268 0.728062 Se\n0.164341 0.934288 0.228062 Se\n0.701385 0.684478 0.981103 Br\n0.201346 0.184470 0.481123 Br\n0.298652 0.315529 0.018877 Br\n0.798615 0.815523 0.518898 Br\n0.709686 0.189618 0.111255 O\n0.209664 0.689616 0.611250 O\n0.290336 0.810384 0.888750 O\n0.790314 0.310381 0.388745 O\n0.870338 0.476134 0.617295 O\n0.370338 0.976119 0.117308 O\n0.129662 0.523881 0.382692 O\n0.629661 0.023866 0.882706 O\n0.982085 0.192805 0.851926 O\n0.482091 0.692799 0.351919 O\n0.017909 0.807201 0.148081 O\n0.517914 0.307194 0.648075 O\n0.697296 0.329118 0.871581 O\n0.197292 0.829128 0.371586 O\n0.302708 0.670872 0.128414 O\n0.802704 0.170882 0.628419 O\n0.080350 0.532621 0.872975 O\n0.580372 0.032613 0.372990 O\n0.919628 0.467387 0.127010 O\n0.419650 0.967378 0.627025 O\n0.208165 0.422439 0.654330 O\n0.708151 0.922427 0.154339 O\n0.791849 0.577573 0.345660 O\n0.291835 0.077561 0.845670 O\n",
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}